CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01298 (1511)

Formula C₁₂H₁₄N₄O₃S

MW 294.33

InChIKey SIBQAECNSSQUOD-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.16

logP 2.3812

PSA 115.46

MR 76.0841

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.43133

PM7_Total_Energy_ev -3470.30874

PM7_Electronic_Energy_ev -23568.1033

PM7_Dipole_Debye 8.24805

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.768

PM7_LUMO_Energy_ev -0.503

PM7_COSMO_Area_square_ang 293.23

PM7_COSMO_Volue_cubic_ang 324.99

PM7_Electron_Affinity_ev 0.503

PM7_Ionization_Energy_ev 8.768

PM7_Energy_Gap_ev 8.265

PM7_Global_Hardness_ev 4.1325

PM7_Global_Softness_ev 0.24198427102238354

PM7_Chemical_Potential_ev -4.6355

PM7_Electronigativity_ev 4.6355

PM7_Back_Donation_Energy_ev -1.033125

PM7_Electrophilicity_ev 2.599862099213551

OPENEYE_Name 4-amino-~{N}-(1-ethyl-2-oxo-pyrimidin-4-yl)benzenesulfonamide

SMILES c1cc(ccc1N)S(=O)(=O)Nc2ccn(c(=O)n2)CC

Canonical_SMILES CCn1ccc(nc1=O)NS(=O)(=O)c1ccc(cc1)N

InChI 1/C12H14N4O3S/c1-2-16-8-7-11(14-12(16)17)15-20(18,19)10-5-3-9(13)4-6-10/h3-8H,2,13H2,1H3,(H,14,15,17)/f/h15H

InChI_3D 1S/C12H14N4O3S/c1-2-16-8-7-11(14-12(16)17)15-20(18,19)10-5-3-9(13)4-6-10/h3-8H,2,13H2,1H3,(H,14,15,17)

AuxInfo 1/1/N:11,12,1,2,3,4,7,8,5,6,9,10,15,13,16,14,17,18,19,20/E:(3,4)(5,6)(18,19)/F:m/E:m/CRV:20.6/rA:34nCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;;s11;d9s10;s8s10s12;s5;s9;d10;;;s6s16d18d19;s1;s2;s3;s4;s7;s8;s11;s11;s11;s12;s12;s15;s15;s16;/rC:3.4759,-4.0053,0;4.3434,-2.5028,0;2.6054,-3.5027,0;3.4729,-2.0002,0;4.3405,-3.5028,0;2.5994,-2.4976,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.8674,3.5126,0;.8674,2.5126,0;1.7348,0,0;.8674,1.5126,0;5.2065,-4.0028,0;.8674,-1.4976,0;2.6023,1.5026,0;1.2334,-2.8636,0;2.2334,-1.1316,0;1.7334,-1.9976,0;3.4766,-4.5053,0;4.7768,-2.2534,0;2.1731,-3.754,0;3.4744,-1.5002,0;-.4327,-.2506,0;-.4337,1.2538,0;1.3674,3.5126,0;.3674,3.5126,0;.8674,4.0126,0;1.3674,2.5126,0;.3674,2.5126,0;5.6395,-3.7528,0;5.2065,-4.5028,0;.4344,-1.7476,0;

Duplicates DB01298

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01298.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01298.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01298.sdf

Formula	C₁₂H₁₄N₄O₃S
MW	294.33
InChIKey	SIBQAECNSSQUOD-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.16
logP	2.3812
PSA	115.46
MR	76.0841
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.43133
PM7_Total_Energy_ev	-3470.30874
PM7_Electronic_Energy_ev	-23568.1033
PM7_Dipole_Debye	8.24805
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.768
PM7_LUMO_Energy_ev	-0.503
PM7_COSMO_Area_square_ang	293.23
PM7_COSMO_Volue_cubic_ang	324.99
PM7_Electron_Affinity_ev	0.503
PM7_Ionization_Energy_ev	8.768
PM7_Energy_Gap_ev	8.265
PM7_Global_Hardness_ev	4.1325
PM7_Global_Softness_ev	0.24198427102238354
PM7_Chemical_Potential_ev	-4.6355
PM7_Electronigativity_ev	4.6355
PM7_Back_Donation_Energy_ev	-1.033125
PM7_Electrophilicity_ev	2.599862099213551
OPENEYE_Name	4-amino-~{N}-(1-ethyl-2-oxo-pyrimidin-4-yl)benzenesulfonamide
SMILES	c1cc(ccc1N)S(=O)(=O)Nc2ccn(c(=O)n2)CC
Canonical_SMILES	CCn1ccc(nc1=O)NS(=O)(=O)c1ccc(cc1)N
InChI	1/C12H14N4O3S/c1-2-16-8-7-11(14-12(16)17)15-20(18,19)10-5-3-9(13)4-6-10/h3-8H,2,13H2,1H3,(H,14,15,17)/f/h15H
InChI_3D	1S/C12H14N4O3S/c1-2-16-8-7-11(14-12(16)17)15-20(18,19)10-5-3-9(13)4-6-10/h3-8H,2,13H2,1H3,(H,14,15,17)
AuxInfo	1/1/N:11,12,1,2,3,4,7,8,5,6,9,10,15,13,16,14,17,18,19,20/E:(3,4)(5,6)(18,19)/F:m/E:m/CRV:20.6/rA:34nCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;;s11;d9s10;s8s10s12;s5;s9;d10;;;s6s16d18d19;s1;s2;s3;s4;s7;s8;s11;s11;s11;s12;s12;s15;s15;s16;/rC:3.4759,-4.0053,0;4.3434,-2.5028,0;2.6054,-3.5027,0;3.4729,-2.0002,0;4.3405,-3.5028,0;2.5994,-2.4976,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.8674,3.5126,0;.8674,2.5126,0;1.7348,0,0;.8674,1.5126,0;5.2065,-4.0028,0;.8674,-1.4976,0;2.6023,1.5026,0;1.2334,-2.8636,0;2.2334,-1.1316,0;1.7334,-1.9976,0;3.4766,-4.5053,0;4.7768,-2.2534,0;2.1731,-3.754,0;3.4744,-1.5002,0;-.4327,-.2506,0;-.4337,1.2538,0;1.3674,3.5126,0;.3674,3.5126,0;.8674,4.0126,0;1.3674,2.5126,0;.3674,2.5126,0;5.6395,-3.7528,0;5.2065,-4.5028,0;.4344,-1.7476,0;
Duplicates	DB01298
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01298.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01298.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01298.sdf